Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
8158
P35747
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
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HKSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKCAADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFLTHKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPELLFHAEEYKADFTECCPADDKLACLIPKLDALKERILLSSAKERLKCSSFQNFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECADDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPALAADFAEDKEICKHYKDAK...
6CI6_3_k12
2
-5.1
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s428
P06010
[CH1][=Branch2][Ring1][=N][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][CH1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][C...
CC(C)=CCCC(C)=CCCC(C)C=CC=C(C)CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C
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1PRC_5_k12
1
-8.5
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3776
Q9H9B1
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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5YAT_2_k12
0
-2.7
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s872
P07143
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5LGP_2_k12
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125132
O32164
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OCC(CO)(CO)NCCCNC(CO)(CO)CO
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6RFK_2_k12
0
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222656
Q9I6R6
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O=C(O)C[C@H](O)C(=O)O
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4I1D_3_k12
0
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3RWP_2_k12
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4DWQ_1_k12
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P04150
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LPSHELIMSELMMPDTANFSGNVHGGELLLLLAQVAYSCASRYSGNYCVTLSVDKVLFKEPIHIGDLVTFYAAVNYTGRTSMEIGIRVEAQNIRTGEIRHTNSCYFTMVAVKDGKPVPVPPLEILTDRQRCRYEKAKKRRDISLQASRQLPSHELIMSELMMPDTANFSGNVHGGELLLLLAQVAYSCASRYSGNYCVTLSVDKVLFKEPIHIGDLVTFYAAVNYTGRTSMEIGIRVEAQNIRTGEIRHTNSCYFTMVAVKDGKPVPVPPLEILTDRQRCRYEKAKKRRDISLQASE
5T02_2_k12
1
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174
P12821
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QFX_4_k12
0
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284
Q8UB77
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4UR8_1_k12
0
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ONH_2_k12
0
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8200
Q96PN6
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3OOS_2_k12
0
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679
Q32ZE1
[OH0][=S@][Branch1][C][CH3][CH3]
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7H2G_1_k12
0
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81462
Q86UY6
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OCCN(CCO)C(CO)(CO)CO
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7KPU_2_k12
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174
P13254
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FZ0_2_k12
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s730
P0DO67
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6RZF_1_k12
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174
P36946
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Y7F_2_k12
0
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444791
O06972
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4P1L_1_k12
1
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444205
Q9TTN0
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2Z66_1_k12
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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s14
P00811
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7CGQ_1_k12
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174
Q970S6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ERPTFYRQELNKTIWEVPERYQNLSPVSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQ...
9CJ2_1_k12
0
-2.8
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174
P06873
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMNAMVVNNLTLQIVQGHIEWQTADVIVNSVNPHDITVGPVAKSILQQAGVEMKSEFLATKAKQQLVLVTKGFNLFCKYIYHVLWHSEFPKPQILKHAMKECLEKCIEQNITSISFPALGTGNMEIKKETAAEILFDEVLTFAKDHVKHQLTVKFVIFPTDLEIYKAFSSEMAKRSKMLSLN
5AIL_2_k12
0
-2.5
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753
Q05788
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITNECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEIEQRALIKSAHRYISEKLEDHFSSEFL...
8SWQ_1_k12
0
-3
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8117
Q6P988
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKFTVEREHLLKPLQQVSGPLGGRLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVS...
4OVH_1_k12
0
-2.6
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1567
P27809
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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LDSFEILKALKSLDLLKNAPAWWWPNALKFEALLGAVLTQNTKFEAVLKSLENLKNAFILENDDEINLKKIAYIEFSKLAECVRPSGFYNQKAKRLIDLSGNILKDFQSFENFKQEVTREWLLDQKGIGKESADAILCYACAKEVMVVDKYSYLFLKKLGIEIEDYDELQHFFEKGVQENLNSALALYENTISLAQLYARFHGKIVEFSKQKLELKL
1PU6_1_k12
0
-2.5
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753
Q3Z5E9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLKQVEIFTDGSCLGNPGPGGYGAILRYRGREKTFSAGYTRTTNNRMELMAAIVALEALKEHCEVILSTDSQYVRQGITQWIHNWKKRGWKTADKKPVKNVDLWQRLDAALGQHQIKWEWVKGHAGHPENERCDELARAAAMNPTLEDTGYQVEVMLKQVEIFTDGSCLGNPGPGGYGAILRYRGREKTFSAGYTRTTNNRMELMAAIVALEALKEHCEVILSTDSQYVRQGITQWIHNWKKRGWKTADKKPVKNVDLWQRLDAALGQHQIKWEWVKGHAGHPENERCDELARAAAMNPTLEDTGYQVEV
7VSA_1_k12
0
-3.5
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s1124
Q8Y8D7
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NC1=C2NCN([C@@H]3CCCCO3)C2NCN1
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6RR2_1_k12
2
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s741
O75385
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O=C(NCCCNC1NC(Nc2cccc(CN3CCOCC3)c2)NC=C1C1CC1)C1CCC1
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8P5L_1_k12
1
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64960
C0HK20
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8117
Q9Z148
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4OVT_1_k12
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17472
Q15PR4
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3UPB_3_k12
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s666
P96711
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7Q7G_2_k12
1
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5L77_2_k12
0
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s176
P83791
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4H13_3_k12
2
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444205
P0A3G3
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1SZN_2_k12
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s676
Q7NDN8
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O=S(=O)(Nc1cccc(C2NN=NN2)c1)c1cc(Br)c(Cl)s1
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8CGP_6_k12
1
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Q9KFH7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7T2S_1_k12
0
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753
P46925
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3U0H_1_k12
0
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s682
O34779
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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)cc1CO
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8QHQ_1_k12
1
-7.3
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20442842
P9WPY5
[CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][Ring2][SH0][CH2][CH3][=N+1][Branch1][C][H][H]
CCSC(=[NH2+])Nc1ccccc1
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KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLD...
1D1V_4_k12
2
-6.2
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679
Q12830
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R4O_2_k12
0
-2.6
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s758
P68873
[CH3][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][=C][OH0][CH2][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][Ring1][P]
COc1ccc(C)cc1OCC1C=CC=CN1
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYRVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
3IC0_1_k12
2
-6.4
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753
Q7XPW5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AMKKILSFDIDNTLNEPKMPIFPEMAELLATLSQKYIIAPISGQKYDQFLIQIINNLPESANLDNFHLFVAQGTQYYAHKAGEWKQVFNYALTDEQANAIMGALEKAAKELGHWDESVLLPGDEINENRESMIAYSAIGQKAGVEAKQAWDPDMTKRNEIAKLASQYAPEFEFEVAGTTTINGFVPGQNKEFGMNHLMEELNVTKEEILYFGDMTQPGGNDYPVVQMGIETITVRDWKETAAILKAIIAMEEA
4BND_1_k12
0
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3HV3_1_k12
0
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s703
P00734
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4RKO_1_k12
0
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6420200
P08670
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CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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3VYK_1_k12
0
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176
P16099
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5Z51_1_k12
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4YP6_1_k12
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2879
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5K1Q_1_k12
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6Q1Y_5_k12
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8117
O15382
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MDKFRVQGPTRLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDIDTTMKLLTQLGTKVERDGSVWIDASNVNNFSAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGDAIGAAPVDLHIFGLEKLGAEIKLEEGYVKASVNGRLKGAHIVMDKVSVGATVTIMSAATLAEGTTIIENAAREPEIVDTANFLVALGAKISGQGTDRITIEGVERLGGGVYRVLPDRIETGTFLVAAAISGGKIVCRNAQPDTLDAVLAKLREAGADIETGEDWISLDMHGKRPKAVTVRTAPHPAFPTDMQAQFTLLNLVAEGT...
4E7G_3_k12
0
-3.1
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s692
P36897
[CH1][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring2][C][=CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH2][NH0][Ring2][Ring1][C][H][CH0][Ring2][Ring1][Branch2][=OH0]
Nc1ccc(NC2=C3C(=O)C=CNC3NCN2)cc1
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GTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGI
4X2G_2_k12
1
-7.9
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s1146
P29476
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C[C@H](O)[C@H](O)[C@H]1CN[C@H]2NC(N)NC(=O)[C@@H]2N1
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3HSO_2_k12
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121966
P55254
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6N0U_2_k12
1
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440552
P0C0Y9
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4U2A_3_k12
2
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753
Q9XG54
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3POC_3_k12
0
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753
P00749
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZQD_2_k12
0
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679
A2SXS5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5DB0_2_k12
0
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174
A7LXS9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7D_2_k12
0
-2.7
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s105
P03088
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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TGIFKDFSIIATVKKAIERTTGKTFSVKIIVTRELEVLQKLNHPRIVRLKGFYYYMVMEFVSGGDLMDFVAAHGAVGEDAGREISRQILTAIKYIHSMGISHRDLKPDNILIEQDDPVLVKITAFGLAKVTLAYVAPEVINEYSSLVDMWSMGCLVYVILTGHLPFSGSTQDQLYKQIGRGSYHEGPLKDFRISEEARDFIDSLLQVDPNNRSTAAKALNHPWIKMSPLYGDFSQISLSQSLSQQKLL
4PDS_1_k12
2
-6.4
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s192
Q4WLV6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
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ETVCVTGASGFIGSWLVMRLLERGYTVRATVRDPTNVKKVKHLLDLPKAETHLTLWKADLADEGSFDEAIKGCTGVFHVATPMDFESKDPENEVIKPTIEGMLGIMKSCAAAKTVRRLVFTSSAGTVNIQEHQLPVYDESCWSDMEFCRAKKMTAWMYFVSKTLAEQAAWKYAKENNIDFITIIPTLVVGPFIMSSMPPSLITALSPITGNEAHYSIIRQGQFVHLDDLCNAHIYLFENPKAEGRYICSSHDCIILDLAKMLREKYPEYNIPTEFKGVDENLKSVCFSSKKLTDLGFEFKYSLEDMFTGAVDTCRAKGLL...
3BXX_1_k12
1
-10.4
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s124
P12833
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][CH1][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][BrH0][=CH1][Ring1][#Branch1][=CH1][Ring2][Ring1][C][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring2][Ring1][C]
O=C(O)C1=C2C=CC=C(F)C2NC(c2cccc(Br)c2)=C1
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5DOS_1_k12
1
-7.2
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IK4_3_k12
0
-3.2
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174
P01031
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7OP0_2_k12
0
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3777159
P18031
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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7GSD_2_k12
0
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s589
P49058
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3LKZ_2_k12
1
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s652
P14779
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CCNCC1=CN(C)NN1
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5QK8_2_k12
0
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444205
Q8ZNT7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4N6N_1_k12
0
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753
P12040
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3P9X_1_k12
0
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174
P26369
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7WJ9_1_k12
0
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445395
P0DTC1
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2D38_1_k12
1
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64689
P00396
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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4C51_1_k12
2
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s181
Q5SJ65
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O[C@@H]1C[C@H](O)[C@@H](COP(O)O)O1
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2DEM_1_k12
2
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836763
Q02497
[NH0][Branch1][N][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
CCC(CC)C(=O)Nc1ccccc1O
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GPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFT
7GOD_2_k12
2
-5.1
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174
P0AEX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4RVO_2_k12
0
-1.9
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s128
Q9UKK9
[ClH0][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][C@@H1][Ring1][Branch2][NH0][Branch1][C][CH3][CH2][C@H1][CH2][CH2][OH0][CH2][Ring1][Branch1]
CN(C[C@H]1CCOC1)[C@H]1NCNC=C1Cl
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5QJB_1_k12
2
-5.4
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Q12200
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284
P49336
[CH1][=Branch1][C][=OH0][OH0][H]
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5ICP_1_k12
0
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8768
P22906
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
O=Cc1ccc(O)c(O)c1
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6I73_1_k12
2
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6503
Q8JUX6
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NC(CO)(CO)CO
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7H8O_3_k12
0
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174
O54435
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SINWASGEDDHVVARAEYDFAAVSEEEISFRAGDMLNLALKEQQPKVRGWLLASLDGQTTGLIPANYVKILGKRKGRK
7Z0I_1_k12
0
-2.1
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s606
Q9PM68
[OH0][Branch2][Ring2][#Branch2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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CLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMNEGFVEVLAAQQSPENFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCV...
1YP4_2_k12
1
-9.5
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53339023
O22476
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][P][Ring1][=Branch2][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][C@@H1][Branch1][R...
CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CO[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
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SQSLYREIHQLISFKDVLPDKNLLPDWSSNKNPCTFDGVTCRDDKVTSIDLSSKPLNVGFSAVSSSLLSLTGLESLFLSNSHINGSVSGFKCSASLTSLDLSRNSLSGPVTTLTSLGSCSGLKFLNVSSNTLDFPGKVSGGLKLNSLEVLDLSANSISGANVVGWVLSDGCGELKHLAISGNKISGDVDVSRCVNLEFLDVSSNNFSTGIPFLGDCSALQHLDISGNKLSGDFSRAISTCTELKLLNISSNQFVGPIPPLPLKSLQYLSLAENKFTGEIPDFLSGACDTLTGLDLSGNHFYGAVPPFFGSCSLLESLALS...
3RJ0_4_k12
1
-9.8
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AdWdPdKdVdQfPfElVfNeIaGeVeVfGeHaVwDpHlGqKqTqTlLlVvQcAlIqTaGvIdWrTfSdKdHdSpEvEcLvKvRvGvMfTdIqKaLwGgYkAdEkTfNwIwGfVaCdEvSvCaKdKpPlElArYiVdTrEdPqSqCsKvSvCrGpSdDrDdEtPtKgFtLdRgRmIaSmFyItDyAaPtGnHdEqVqLrMvAlTnMvLlSlGsAlAlLqMhDlGaAyIeLyVrVdAeAlNpEdPdFpPpQaPqQrTsRqEvHvFvVvAsLcGvIqIqGvVrKlNlLyIaIyVeQhNeKpVpDvVpVdSdKpEvEsAsLvSv...
AWPKVQPEVNIGVVGHVDHGKTTLVQAITGIWTSKHSEELKRGMTIKLGYAETNIGVCESCKKPEAYVTEPSCKSCGSDDEPKFLRRISFIDAPGHEVLMATMLSGAALMDGAILVVAANEPFPQPQTREHFVALGIIGVKNLIIVQNKVDVVSKEEALSQYRQIKQFTKGTWAENVPIIPVSALHKINIDSLIEGIEEYIKTPYRDLSQKPVMLVIRSFDVNKPGTQFNELKGGVIGGSIIQGLFKVDQEIKVLPGLRVEKQGKVSYEPIFTKISSIRFGDEEFKEAKPGGLVAIGTYLDPSLTKADNLLGSIITLADA...
4RD4_2_k12
1
-8.1
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s599
Q91MA7
[C@@H1][Branch2][Ring2][#Branch1][NH0][Branch2][Ring2][C][CH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][CH1][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH1][Ring1][#Branch2][H][H][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1...
COc1ccc(C[C@@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)C3C=CC=CC3=C2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
TdTkTwLkAkFfKaFaQpHfGaVmIkVtAkVaDfSaRwAdTdAdGpSlYdItSpSdLlRgMhNdKqVkIdEdIlNdPqYfLkLiGkTgMkSeGwCdApAvDlCrQvYpWlEsRvLvLlAsKvEvCqRvLvYvYcLvRvNpGvEdRgIdSdVlSvAvAsSlKqLvLsSlNvMvMlLvQvYcRaGpMvGdLdSwMiGwSmMwImCwGgWaDdKpKvGgPtGwLiYwYiVaDtDsNnGsTdRiLdStGdQgMmFdSmTdGySpGqNrTvYqAlYcGvVqLcDvSvNpYdKdWnDpLdSdVpEvDvAnLqYvLsGsKqRvSsIl...
TTTLAFKFQHGVIVAVDSRATAGSYISSLRMNKVIEINPYLLGTMSGCAADCQYWERLLAKECRLYYLRNGERISVSAASKLLSNMMLQYRGMGLSMGSMICGWDKKGPGLYYVDDNGTRLSGQMFSTGSGNTYAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIGQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYSRRFFPYYVYN...
5L6C_1_k12
1
-9.6
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[0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,1,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s699
P0DTC1
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][CH3][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][Branch2]
CC1=CCNC=C1NC(=O)Cc1cccc(O)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQaPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAgMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBK_1_k12
2
-6.2
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